N-cyclopropyl-4-methoxy-2-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 571100
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(C/C(=C/C)/C)CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)Oc1cc(OC)ccc1C(=O)NC1CC1)\C
• InChI: InChI=1S/C21H30N2O3/c1-4-15(2)14-23-11-9-17(10-12-23)26-20-13-18(25-3)7-8-19(20)21(24)22-16-5-6-16/h4,7-8,13,16-17H,5-6,9-12,14H2,1-3H3,(H,22,24)/b15-4+
• InChIKey: GYDAUZGHRQKGTJ-SYZQJQIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-2-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-2-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}oxy)benzamide
• Synonyms: N-cyclopropyl-4-methoxy-2-({1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3357725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3430144
• LogD (pH = 7.4): 1.3954257
• Log P: 2.5858364
• Molar Refractivity: 104.74 cm^3
• Polarizability: 40.121647 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.09
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6